Theoretical investigations of the isomerization of Al2O2

Zaitsevskii, Andréi; Chertihin, George V.; Serebrennikov, L. V.; Stepanov, N. F.

doi:10.1016/0166-1280(93)80016-s

Cited by 10 publications

(14 citation statements)

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“…The aluminum oxide molecules are studied extensively both experimentally [1][2][3][4][5][6][7][8][9][10][11] and theoretically [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31] in the last years due to their importance for understanding different properties of ceramic materials and their catalytic activity. Despite of this, the properties of some simple molecules are still under discussion.…”

Section: Introductionmentioning

confidence: 99%

Accurate theoretical IR and Raman spectrum of Al2O2 and Al2O3 molecules

Mitin

2011

Struct Chem

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The accurate harmonic vibration frequencies together with the infrared (IR) and Raman intensities of the most stable conformers of Al 2 O 2 and Al 2 O 3 molecules have been calculated by the density functional theory (DFT) method with B3LYP exchange-correlation potential and using a set of the augmented correlated consistent basis sets up to quintuple order. The anharmonic vibration frequencies of the non-linear Al 2 O 2 molecule have also been calculated. The obtained equilibrium geometrical parameters, harmonic and anharmonic vibration frequencies along with the IR and Raman intensities good converge to their limits with increasing the size of the used basis set. A comparison of the calculated harmonic and anharmonic vibrational frequencies with the available experimental ones points out that the small differences between the calculated harmonic and experimental frequencies can be further substantially reduced when calculations of the anharmonic vibrational frequencies will be available for all types of molecular geometries.

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Section: Introductionmentioning

confidence: 99%

Accurate theoretical IR and Raman spectrum of Al2O2 and Al2O3 molecules

Mitin

2011

Struct Chem

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“…25 Later SCF and MP2 calculations determined that there were two minima: one almost square and the other a rhombus. [25][26][27][28][29] The linear and cyclic structures are also found to be the minima for Ga 2 O 2 , but two striking differences with Al 2 O 2 were noticed: the linear structure is the lowest in energy followed very closely in energy by the square cyclic D 2h . To find a rhombus minimum, the optimization procedure should start with a Ga-O-Ga angle close to 160°, otherwise the structure goes to the square one.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Study of Neutral and Ionic States of Small Clusters of Ga_mO_n (m, n = 1, 2).

2004

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The structure, bonding, vibrational, and electronic properties of small clusters of gallium oxide, Ga m O n (m, n ) 1, 2) are studied here with a focus on the changes induced by the addition or removal of an electron from the neutral species. It is found that the addition of an electron introduces relatively larger structural changes than the removal of an electron from the neutral cluster. The values of ionization potential and electron affinity of these clusters are calculated, for the first time, in this study. Analysis of the atomic charges and electronic properties predicts a kind of instability in Ga 2 O -. In Ga 2 O 2 , the linear Ga-O-Ga-O isomer forms the ground state of the neutral cluster. The cationic structure also prefers the linear configuration, since the ionized electron comes out of an antibonding molecular orbitals of the neutral Ga 2 O 2 . The anionic Ga 2 O 2 , on the other hand, prefers the rhombus structure as a ground state since LUMO of the neutral Ga 2 O 2 consists of a Ga-O bonding orbital.

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“…The global minimum of ground state A1 2 O 2 À was extensively searched at the eight chosen DFT-D (B3LYP-D, B97-D, BP86-D, M05-2X, M06-2X, PBE-D, PBE0-D, and ωB97X-D) and one MP2 levels of theory and given by a consequence of D 2h four membered ring containing two bridging oxygen atoms, namely, the optimized structure corresponds to a rhombus-like geometry, similar to the ground state structure of A1 2 O 2 neutral. [11] The previously reported ground-state structure of A1VO 2…”

Section: A1 2 O 2 àmentioning

confidence: 93%

“…Known as the symmetric D 2h as an essential candidate for the A1 2 O x À structures, [11] the structure of the A1 2 O 3 À would be easily made by taking a rhombus A1 2 O 2 À molecule and adding an oxygen atom to the aluminum atom. So, an A1 2 O 3…”

Section: A1 2 O 3 àmentioning

confidence: 99%

“…[10] However, the computational studies have clearly shown the rhombus-type structure and proposed the lowest energy structures all contained rhombic moieties. [11] Concerning reactivity of the aluminum oxide anion clusters, they should mimic bulk reactivity, as the bulk also contains rhombic-like structures. [12] Johnson et al have suggested that the oxygen-rich Al 2 O 4…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Study on Aluminum Oxide Cluster Anions A1₂O_x⁻ (x=2−5) with Rhombus Structure

Junxi

Fupeng

et al. 2020

ChemistrySelect

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The rhombus structure of small aluminum‐oxygen clusters anions, A12Ox− (x=2−5), were constructed using high‐accuracy quantum chemical calculations. Of the presented DFT‐D methods, M05‐2X, M06‐2X, and ωB97X‐D functionals are comparable to MP2 level to perform well for determination of the properties of the anionic clusters. The rhombus‐type Al2O2− cluster has a desired D2h cyclic structural view. The most favored Al2O3− isomer is evolved from the D2h cyclic Al2O2− structure generated by adding the third O atom to the Al atom. The Al2O4− with rhombus structure probably has two coexist low‐lying isomers, one symmetric D2h and the other C2v “twisted pair”, and stability of the former is in preference over that of the latter. The most probable Al2O5− structure would be made by replacing a terminal O atom of the symmetric D2h A12O4− with an O2 unit. Consequently, structures of the most stable anionic clusters possess a rhombus character. Moreover, our findings also suggest that the more oxygen atoms the anionic cluster has, the more stable the structure is, and the stronger the H2O effect is. Beyond that, for the identified cluster anion with same degree of oxidation the symmetric structure becomes more stable with respect to the asymmetric analog, however, the H2O effect on the asymmetric geometry turns out to be predominant, in comparison with the symmetric case.

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Theoretical investigations of the isomerization of Al2O2

Cited by 10 publications

References 5 publications

Accurate theoretical IR and Raman spectrum of Al2O2 and Al2O3 molecules

Accurate theoretical IR and Raman spectrum of Al2O2 and Al2O3 molecules

Theoretical Study of Neutral and Ionic States of Small Clusters of Ga_mO_n (m, n = 1, 2).

Theoretical Study on Aluminum Oxide Cluster Anions A1₂O_x⁻ (x=2−5) with Rhombus Structure

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Theoretical investigations of the isomerization of Al2O2

Cited by 10 publications

References 5 publications

Accurate theoretical IR and Raman spectrum of Al2O2 and Al2O3 molecules

Accurate theoretical IR and Raman spectrum of Al2O2 and Al2O3 molecules

Theoretical Study of Neutral and Ionic States of Small Clusters of GamOn (m, n = 1, 2).

Theoretical Study on Aluminum Oxide Cluster Anions A12Ox− (x=2−5) with Rhombus Structure

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Theoretical Study of Neutral and Ionic States of Small Clusters of Ga_mO_n (m, n = 1, 2).

Theoretical Study on Aluminum Oxide Cluster Anions A1₂O_x⁻ (x=2−5) with Rhombus Structure